8164
 OpenBabel05082101303D

 32 31  0  0  0  0  0  0  0  0999 V2000
    1.7946   -0.1879   -0.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977    1.8053    0.8339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838   -1.2757   -0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9449   -1.0061   -1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -2.0286    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7113   -0.2266   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -2.2498    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1133    1.1662    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954   -0.9313    0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933    1.9605    1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101    1.1732   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154    1.8007   -1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134   -1.8459   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763   -0.2792   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846   -0.4654   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525   -1.9644   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8268   -2.9989    0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791   -1.4780    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533   -0.7771    0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7512   -0.1205   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177   -2.8301   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393   -2.8396    1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847    1.0931    0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987    1.7167   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -0.3865    1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549   -1.1281    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911    1.4508    2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9329    2.0987    0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451    2.9498    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186    1.5491   -2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454    1.4563   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224    2.8881   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8164

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
216
226
26
28
14
189
47
204
239
101
49
190
232
80
97
251
185
10
200
111
43
206
225
142
56
17
118
214
150
82
52
3
170
68
165
91
30
180
41
154
195
12
257
149
89
8
90
5
144
241
129
186
18
182
29
130
106
250
237
119
194
113
93
96
227
69
147
95
9
2
38
212
32
110
37
151
258
36
211
224
124
123
72
138
6
219
115
247
117
114
103
24
125
33
181
203
215
128
7
100
31
66
46
15
139
229
59
256
16
244
13
4
63
233
61
108
84
88
161
58
62
169
23
104
223
55
197
230
19
122
27
220
127
248
20
109
53
167
74
168
159
234
92
231
50
201
135
60
21
54
83
213
42
164
22
137
252
105
158
70
11
261
143
217
191
202
249
64
126
145
77
65
183
86
255
107
199
98
81
236
174
184
34
196
76
218
210
67
121
173
198
116
152
205
44
39
146
25
179
208
35
78
175
176
73
260
120
99
102
242
221
166
153
240
87
209
148
45
193
155
192
245
177
140
254
51
141
171
136
133
172
132
246
187
112
131
243
162
160
222
134
163
188
94
253
75
207
228
238
40
57
79
48
156
71
157
259
235
85
178

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
12 0.06
2 -0.57
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00001FE4000000E2

>  <PUBCHEM_MMFF94_ENERGY>
18.2256

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.311

>  <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 17689433780659212514
12696612 119 18193557761976955443
13618510 140 18409730668497273309
13764800 53 17899985129160893579
14251711 518 18200303437554063349
14817 1 9669189513489098391
15775835 57 18412831278450224341
17357990 137 18200031720653436819
17834069 17 17968391129245460947
20510252 161 17250618050353664778
20539926 19 18200319814243413553
20828058 43 18336841809604336147
21130352 189 17545876028020406495
22802520 49 17910975839123993820
23557571 272 16629096949264768175
2897 32 18410568453244350832
430814 3 18115315595183978852
549884 4 18201443622316507988
58245506 38 18412826863102271595
58999712 78 18337666417344127279
66348 1 18266733765324694977

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.28
2.78
1.26
1.8
0
-0.16
-2.29
0.15
-0.65
0.37
-0.01
-0.13
-1.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
429.78

>  <PUBCHEM_SHAPE_VOLUME>
149.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
